4-amino-1-[(2R,3R,4S,5R)-5-but-1-ynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C13H17N3O5 — CID 23519646

IUPAC4-amino-1-[(2R,3R,4S,5R)-5-but-1-ynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCCC#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H17N3O5/c1-2-3-5-13(7-17)10(19)9(18)11(21-13)16-6-4-8(14)15-12(16)20/h4,6,9-11,17-19H,2,7H2,1H3,(H2,14,15,20)/t9-,10+,11-,13-/m1/s1
InChIKeyVGNONDDPCDYEIW-LSCVPOLPSA-N
MW295.30 g/mol
LogP-1.78
Rot. Bonds2

About 4-amino-1-[(2R,3R,4S,5R)-5-but-1-ynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-1-[(2R,3R,4S,5R)-5-but-1-ynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 23519646) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-amino-1-[(2R,3R,4S,5R)-5-but-1-ynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[(2R,3R,4S,5R)-5-but-1-ynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID23519646
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name4-amino-1-[(2R,3R,4S,5R)-5-but-1-ynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESCCC#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H17N3O5/c1-2-3-5-13(7-17)10(19)9(18)11(21-13)16-6-4-8(14)15-12(16)20/h4,6,9-11,17-19H,2,7H2,1H3,(H2,14,15,20)/t9-,10+,11-,13-/m1/s1
InChIKeyVGNONDDPCDYEIW-LSCVPOLPSA-N
XLogP-1.78
TPSA130.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 5-1.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)-5-prop-1-ynyloxolan-2-yl]pyrimidin-2-one
CID 22677598
4-amino-1-[5-ethynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677587
4-amino-1-[3,4-dihydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 22677597
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-propyloxolan-2-yl]pyrimidin-2-one
CID 23519668
(2R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile
CID 68993057
4-amino-1-[5-ethynyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58013879
4-amino-1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]pyrimidin-2-one
CID 66725496
1-[5-acetyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-aminopyrimidin-2-one
CID 22677602
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-5-[(E)-prop-1-enyl]oxolan-2-yl]pyrimidin-2-one
CID 23519674
4-amino-1-[(2R,3R,4S,5R)-5-ethyl-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 163968388
4-amino-1-[(2R,3R,4S)-5-azido-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 134566224
4-amino-1-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidin-2-one
CID 160719879

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-5-but-1-ynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-1-[(2R,3R,4S,5R)-5-but-1-ynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 23519646) is 4-amino-1-[(2R,3R,4S,5R)-5-but-1-ynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[(2R,3R,4S,5R)-5-but-1-ynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[(2R,3R,4S,5R)-5-but-1-ynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is CCC#C[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 4-amino-1-[(2R,3R,4S,5R)-5-but-1-ynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is VGNONDDPCDYEIW-LSCVPOLPSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-2-3-5-13(7-17)10(19)9(18)11(21-13)16-6-4-8(14)15-12(16)20/h4,6,9-11,17-19H,2,7H2,1H3,(H2,14,15,20)/t9-,10+,11-,13-/m1/s1.
What are the key properties of 4-amino-1-[(2R,3R,4S,5R)-5-but-1-ynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-1-[(2R,3R,4S,5R)-5-but-1-ynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 295.30 g/mol, XLogP of -1.78, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(2R,3R,4S,5R)-5-but-1-ynyl-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 23519646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).